* Yttrium Z = 39 Z_val = 3 * Units: Hartrees * Type : DF AREP Tabulated * Core radii l value core radii (au) ------- --------------- s 3.48 p 3.57 d 1.81 * Localisation radii, (r_loc, |V_l - V_l'|<10^-5 for r>r_loc and all l,l') Pseudopotential Type r_loc (au) -------------------- ----------- Localised (Grid) 4.19 * Eigenvalues of the 4d(1)5s(2) state LS Coupling [2D] jj Coupling [AV] l value All-el HF Pseudo HF All-el DF Pseudo HF ------- --------- --------- --------- --------- s -0.19614 -0.20135 -0.20135 -0.20135 d -0.24985 -0.23136 -0.23138 -0.23136 (All-electron DF eigenvalues are averaged over spin) * Energy terms of the Pseudo HF (LS) 4d(1)5s(2) [2D] state kinetic energy = 1.25766 el-ion interaction energy = -3.29318 (s part = -1.47304) (d part = -1.82014) Hartree energy = 0.93158 exchange energy = -0.23085 ------------------------------------------------- total energy = -1.33480 * Excitation Energies Configuration LS Coupling jj Coupling All-el HF Pseudo HF All-el DF Pseudo HF Term Energy Energy Term Energy Energy ---- ------ ------ ---- ------ ------ 4d(1)5s(2) 2D 0.00000 0.00000 AV 0.00000 0.00000 4d(2)5s(1) 4F 0.02733 0.02892 AV 0.06231 0.06666 5s(2)5p(1) 2P 0.04373 0.04503 AV 0.04389 0.04503 The All-el HF results have been corrected for relativistic effects by including mass-velocity, Darwin, and spin-spin contact terms.